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• W2504999289 abstract "Following chemical reactions in atomistic detail is one of the most challenging aspects of current computational approaches to chemistry. In this chapter the application of adiabatic reactive MD (ARMD) and its multistate version (MS-ARMD) are discussed. Both methods allow to study bond-breaking and bond-forming processes in chemical and biological processes. Particular emphasis is put on practical aspects for applying the methods to investigate the dynamics of chemical reactions. The chapter closes with an outlook of possible generalizations of the methods discussed." @default.
• W2504999289 created "2016-08-23" @default.
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• W2504999289 date "2016-01-01" @default.
• W2504999289 modified "2023-09-27" @default.
• W2504999289 title "Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins" @default.
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• W2504999289 doi "https://doi.org/10.1016/bs.mie.2016.05.045" @default.
• W2504999289 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27498633" @default.
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